2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid

C11H19NO3 — CID 130533557

IUPAC2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCC(O)C(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-4-8(10(14)15)12-6-5-9(13)11(2,3)7-12/h4,8-9,13H,1,5-7H2,2-3H3,(H,14,15)
InChIKeyWJUYNYSBYRAEIV-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.72
Rot. Bonds3

About 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid

2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid (PubChem CID 130533557) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid
PubChem CID130533557
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCC(O)C(C)(C)C1
InChIInChI=1S/C11H19NO3/c1-4-8(10(14)15)12-6-5-9(13)11(2,3)7-12/h4,8-9,13H,1,5-7H2,2-3H3,(H,14,15)
InChIKeyWJUYNYSBYRAEIV-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)butan-2-one
CID 130533571
2-(4-hydroxyazepan-1-yl)but-3-enoic acid
CID 130608672
2-(2,2,6-trimethylmorpholin-4-yl)but-3-enoic acid
CID 127018790
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
2-(3-cyanopiperidin-1-yl)but-3-enoic acid
CID 164650468
2-(2,3-dimethylpiperidin-1-yl)but-3-enoic acid
CID 130492263
methyl 4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 115269670
2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid
CID 154725678
2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
CID 112747210
2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid
CID 67743187
3,3-dimethyl-1-(4-methylphenyl)piperidin-4-ol
CID 117024204
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 115276540

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid?
The IUPAC name of 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid (CID 130533557) is 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid.
What is the SMILES notation for 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid?
The canonical SMILES for 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid is C=CC(C(=O)O)N1CCC(O)C(C)(C)C1.
What is the InChIKey of 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid?
The InChIKey is WJUYNYSBYRAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-8(10(14)15)12-6-5-9(13)11(2,3)7-12/h4,8-9,13H,1,5-7H2,2-3H3,(H,14,15).
What are the key properties of 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid?
2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)but-3-enoic acid is sourced from PubChem (CID 130533557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).